Structural stability, surface and photocatalytic properties of CdGeP2: A DFT study

被引：2

作者：

Rugut, Elkana ^{[1
,2
]}

Joubert, Daniel ^{[1
,2
]}

Jones, Glenn ^{[3
]}

机构：

[1] Univ Witwatersrand, Sch Phys, Natl Inst Theoret Phys, ZA-2050 Johannesburg, South Africa

[2] Univ Witwatersrand, Mandelstam Inst Theoret Phys, ZA-2050 Johannesburg, South Africa

[3] Johnson Matthey Res PTY Ltd, Sci, CSIR Campus,Meiring Naude Rd, Pretoria, South Africa

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2021年 / 187卷

关键词：

Stability; CdGeP2; DFT studies; Surface properties; Photocatalytic properties; 1ST PRINCIPLES; APPROXIMATION; ENERGIES; CRYSTAL;

D O I：

10.1016/j.commatsci.2020.110099

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The aim of this study was to investigate the photocatalytic properties of tetragonal cadmium germanium diphosphide. In order to achieve this, stability probe and a careful examination of the surface properties is crucial. From our analysis done using the first principle technique, this ternary compound displays structural, mechanical and vibrational stability based on its cohesive energy, elastic constants and phonon dispersion. Moreover, from the values of the computed band edge positions that were obtained using both the Mulliken and band gap center techniques, the ternary CdGeP2 is able to straddle the water redox potential. Thus, it shows the viability to split water into hydrogen and oxygen, resulting in clean energy generation. Hence, this study provides a worthwhile undertaking towards solving the impending energy crisis through the identification, characterization and optimization of materials that are exceptional for artificial photocatalytic applications.

引用

页数：8

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